N-[3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide

C17H27IN4O2 — CID 111124506

IUPACN-[3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
SMILESC/N=C(/NCc1cccc(NC(=O)C2CCCO2)c1)NC(C)C.I
InChIInChI=1S/C17H26N4O2.HI/c1-12(2)20-17(18-3)19-11-13-6-4-7-14(10-13)21-16(22)15-8-5-9-23-15;/h4,6-7,10,12,15H,5,8-9,11H2,1-3H3,(H,21,22)(H2,18,19,20);1H
InChIKeyMZEDYSLNRJFLPO-UHFFFAOYSA-N
MW446.33 g/mol
LogP2.50
Rot. Bonds5

About N-[3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide

N-[3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide (PubChem CID 111124506) has the molecular formula C17H27IN4O2 and a molecular weight of 446.33 g/mol. Its IUPAC name is N-[3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
PubChem CID111124506
Molecular FormulaC17H27IN4O2
Molecular Weight446.33 g/mol
Exact Mass446.12
IUPAC NameN-[3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
SMILESC/N=C(/NCc1cccc(NC(=O)C2CCCO2)c1)NC(C)C.I
InChIInChI=1S/C17H26N4O2.HI/c1-12(2)20-17(18-3)19-11-13-6-4-7-14(10-13)21-16(22)15-8-5-9-23-15;/h4,6-7,10,12,15H,5,8-9,11H2,1-3H3,(H,21,22)(H2,18,19,20);1H
InChIKeyMZEDYSLNRJFLPO-UHFFFAOYSA-N
XLogP2.50
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.33
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]oxolane-2-carboxamide
CID 110918378
N-[3-[[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111636384
N-[3-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111181858
N-[3-[[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111359089
N-[3-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111259068
N-[3-[[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111846552
N-[3-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111181859
N-[3-[[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111393502
N-[3-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111265977
N-[3-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111415174
N-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
CID 110968246
N-[3-[[[N-(2-ethylhexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111127683

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide?
The IUPAC name of N-[3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide (CID 111124506) is N-[3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide?
The canonical SMILES for N-[3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide is C/N=C(/NCc1cccc(NC(=O)C2CCCO2)c1)NC(C)C.I.
What is the InChIKey of N-[3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide?
The InChIKey is MZEDYSLNRJFLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2.HI/c1-12(2)20-17(18-3)19-11-13-6-4-7-14(10-13)21-16(22)15-8-5-9-23-15;/h4,6-7,10,12,15H,5,8-9,11H2,1-3H3,(H,21,22)(H2,18,19,20);1H.
What are the key properties of N-[3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide?
N-[3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide has a molecular weight of 446.33 g/mol, XLogP of 2.50, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide is sourced from PubChem (CID 111124506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).